C103H164F2N12O22P2S2 — CID 140922585
(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (PubChem CID 140922585) has the molecular formula C103H164F2N12O22P2S2 and a molecular weight of 2086.59 g/mol. Its IUPAC name is (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.
| Compound Name | (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate |
|---|---|
| PubChem CID | 140922585 |
| Molecular Formula | C103H164F2N12O22P2S2 |
| Molecular Weight | 2086.59 g/mol |
| Exact Mass | 2085.10 |
| IUPAC Name | (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate |
| SMILES | [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)nc2=O)CC1O)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H]2F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1F |
| InChI | InChI=1S/C103H164F2N12O22P2S2/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-127-80-69-78(70-81(128-65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)93(80)129-66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)73-130-89(122)57-56-86(120)109-85-58-62-115(102(125)110-85)88-71-79(119)83(135-88)74-133-140(142,131-67-60-106-6)139-95-84(137-99(91(95)105)116-63-59-87(121)111-103(116)126)75-134-141(143,132-68-61-107-7)138-94-82(72-118)136-100(90(94)104)117-76-108-92-96(117)112-101(114-98(92)124)113-97(123)77(4)5/h58-59,62-63,69-70,76-77,79,82-84,88,90-91,94-95,99-100,118-119H,8-57,60-61,64-68,71-75H2,1-5H3,(H,111,121,126)(H,109,110,120,125)(H2,112,113,114,123,124)/t79?,82-,83-,84-,88-,90+,91+,94?,95?,99-,100-,140?,141?/m1/s1 |
| InChIKey | IVVWMXPSXWNJCC-KPQFSSJJSA-N |
| XLogP | 22.14 |
| TPSA | 397.76 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 82 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2086.59 |
| LogP ≤ 5 | 22.14 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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